21459068
  -OEChem-05072419272D

 27 28  0     0  0  0  0  0  0999 V2000
    6.3301   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3  6  2  0  0  0  0
  4 18  3  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21459068

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
353

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAACAAADASBmAAwBoAAAgCYBqBSAAAiAAAkIAAIiAEGiMgJpjKCFRKAcQEkwBEJmY+KzPDOIAADAAAIQABAAAYAABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-benzoyl-2,3-dihydroxy-benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
5-benzoyl-2,3-dihydroxybenzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-benzoyl-2,3-dihydroxybenzonitrile

> <PUBCHEM_IUPAC_NAME>
5-benzoyl-2,3-dihydroxybenzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-bis(oxidanyl)-5-(phenylcarbonyl)benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-benzoyl-2,3-dihydroxy-benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H9NO3/c15-8-11-6-10(7-12(16)14(11)18)13(17)9-4-2-1-3-5-9/h1-7,16,18H

> <PUBCHEM_IUPAC_INCHIKEY>
RJOYVNUNEXGLTJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
239.058243149

> <PUBCHEM_MOLECULAR_FORMULA>
C14H9NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
239.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)C#N

> <PUBCHEM_CACTVS_TPSA>
81.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
239.058243149

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
13  15  8
14  16  8
15  17  8
16  17  8
5  8  8
5  9  8
7  13  8
7  14  8
8  10  8
9  11  8

$$$$